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PUBCHEM-ZINC05568912

 MMsINC code: MMs03309431
Type: Neutral
Formula: C13H12O2S2
SMILES:   S1CCSC1=CC(=O)\C=C\c1cc(O)ccc1
InChI:   InChI=1/C13H12O2S2/c14-11-3-1-2-10(8-11)4-5-12(15)9-13-16-6-7-17-13/h1-5,8-9,14H,6-7H2/b5-4+

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Potential Energy
Epot(MMFF94)=61.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -4.59359  SlogP: 3.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00668023  Sterimol/B1: 2.37793  Sterimol/B2: 2.44759  Sterimol/B3: 2.53339
  Sterimol/B4: 5.23914  Sterimol/L: 16.1766 
 
 Surface and Volume Properties
  Accessible surface: 488.342  Positive charged surface: 265.319  Negative charged surface: 223.024  Volume: 240.75
  Hydrophobic surface: 330.562  Hydrophilic surface: 157.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.